1H-indazol-6-ylmethanamine dihydrochloride

• ChemBase ID: 292464
• Molecular Formular: C8H11Cl2N3
• Molecular Mass: 220.09904
• Monoisotopic Mass: 219.03300273
• SMILES: NCc1cc2c(cc1)cn[nH]2.Cl.Cl
• Canonical SMILES: NCc1ccc2c(c1)[nH]nc2.Cl.Cl
• InChI: InChI=1S/C8H9N3.2ClH/c9-4-6-1-2-7-5-10-11-8(7)3-6;;/h1-3,5H,4,9H2,(H,10,11);2*1H
• InChIKey: XPTDZVFKAYVVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazol-6-ylmethanamine dihydrochloride
• IUPAC Traditional name: 1H-indazol-6-ylmethanamine dihydrochloride
• Synonyms: (1H-Indazol-6-yl)methanamine dihydrochloride

Database IDs

• CAS Number: 267413-23-0
• PubChem SID: 180677995
• PubChem CID: 22615275

CALCULATED PROPERTIES

• Acid pKa: 13.494471
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.552531
• LogD (pH = 7.4): -1.5197024
• Log P: 0.42207614
• Molar Refractivity: 44.5465 cm^3
• Polarizability: 18.052853 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%